tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate

C26H32F3N7O3 — CID 168894209

IUPACtert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCC1C(Oc2nc(N[C@@H]3CCC[C@H](c4nnc5ccccn45)C3)ncc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32F3N7O3/c1-15-19(14-36(15)24(37)39-25(2,3)4)38-22-18(26(27,28)29)13-30-23(32-22)31-17-9-7-8-16(12-17)21-34-33-20-10-5-6-11-35(20)21/h5-6,10-11,13,15-17,19H,7-9,12,14H2,1-4H3,(H,30,31,32)/t15?,16-,17+,19?/m0/s1
InChIKeyYFZCHBHAZNRAGT-DHADLLTHSA-N
MW547.58 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate

tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 168894209) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
PubChem CID168894209
Molecular FormulaC26H32F3N7O3
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Nametert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCC1C(Oc2nc(N[C@@H]3CCC[C@H](c4nnc5ccccn45)C3)ncc2C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H32F3N7O3/c1-15-19(14-36(15)24(37)39-25(2,3)4)38-22-18(26(27,28)29)13-30-23(32-22)31-17-9-7-8-16(12-17)21-34-33-20-10-5-6-11-35(20)21/h5-6,10-11,13,15-17,19H,7-9,12,14H2,1-4H3,(H,30,31,32)/t15?,16-,17+,19?/m0/s1
InChIKeyYFZCHBHAZNRAGT-DHADLLTHSA-N
XLogP5.06
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 168894209) is tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate is CC1C(Oc2nc(N[C@@H]3CCC[C@H](c4nnc5ccccn45)C3)ncc2C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The InChIKey is YFZCHBHAZNRAGT-DHADLLTHSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-15-19(14-36(15)24(37)39-25(2,3)4)38-22-18(26(27,28)29)13-30-23(32-22)31-17-9-7-8-16(12-17)21-34-33-20-10-5-6-11-35(20)21/h5-6,10-11,13,15-17,19H,7-9,12,14H2,1-4H3,(H,30,31,32)/t15?,16-,17+,19?/m0/s1.
What are the key properties of tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate?
tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[2-[[(1R,3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 168894209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).